N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C25H21N3O5 — CID 108665850

IUPACN-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(29)27-18-5-7-19(8-6-18)28-22(16-3-9-20(33-2)10-4-16)21(24(31)25(28)32)23(30)17-11-13-26-14-12-17/h3-14,22,30H,1-2H3,(H,27,29)/b23-21-
InChIKeyMZVPQAWWHNYTOE-LNVKXUELSA-N
MW443.46 g/mol
LogP3.67
Rot. Bonds5

About N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108665850) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108665850
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(29)27-18-5-7-19(8-6-18)28-22(16-3-9-20(33-2)10-4-16)21(24(31)25(28)32)23(30)17-11-13-26-14-12-17/h3-14,22,30H,1-2H3,(H,27,29)/b23-21-
InChIKeyMZVPQAWWHNYTOE-LNVKXUELSA-N
XLogP3.67
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582236
N-[4-[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593606
N-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665843
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665869
N-[4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665845
N-[4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665851
N-[4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593625
N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666106
N-[4-[(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593610
N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593609
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592074
N-[4-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 41036404

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108665850) is N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(C2/C(=C(/O)c3ccncc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is MZVPQAWWHNYTOE-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15(29)27-18-5-7-19(8-6-18)28-22(16-3-9-20(33-2)10-4-16)21(24(31)25(28)32)23(30)17-11-13-26-14-12-17/h3-14,22,30H,1-2H3,(H,27,29)/b23-21-.
What are the key properties of N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 443.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108665850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).